N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide

C29H20F4N2O3S — CID 58229320

IUPACN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O3S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)38-21-13-14-26(25(30)17-21)35-39(36,37)22-10-5-9-20(16-22)19-7-3-2-4-8-19/h2-17,35H,1H3
InChIKeyWFCWPLZLYLYTJC-UHFFFAOYSA-N
MW552.55 g/mol
LogP7.96
Rot. Bonds6

About N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide

N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide (PubChem CID 58229320) has the molecular formula C29H20F4N2O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide
PubChem CID58229320
Molecular FormulaC29H20F4N2O3S
Molecular Weight552.55 g/mol
Exact Mass552.11
IUPAC NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O3S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)38-21-13-14-26(25(30)17-21)35-39(36,37)22-10-5-9-20(16-22)19-7-3-2-4-8-19/h2-17,35H,1H3
InChIKeyWFCWPLZLYLYTJC-UHFFFAOYSA-N
XLogP7.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide (CID 58229320) is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide?
The InChIKey is WFCWPLZLYLYTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N2O3S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)38-21-13-14-26(25(30)17-21)35-39(36,37)22-10-5-9-20(16-22)19-7-3-2-4-8-19/h2-17,35H,1H3.
What are the key properties of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide?
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide has a molecular weight of 552.55 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenylbenzenesulfonamide is sourced from PubChem (CID 58229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).